2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C21H22ClFN4O2 — CID 66570956

IUPAC2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCCCN(c1ncc(F)cn1)C1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1
InChIInChI=1S/C21H22ClFN4O2/c1-2-7-26(21-24-10-14(23)11-25-21)15-4-6-18-17(9-20(28)29)16-5-3-13(22)8-19(16)27(18)12-15/h3,5,8,10-11,15H,2,4,6-7,9,12H2,1H3,(H,28,29)
InChIKeySPOMEYVKAWSKFQ-UHFFFAOYSA-N
MW416.88 g/mol
LogP4.08
Rot. Bonds6

About 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 66570956) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID66570956
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCCCN(c1ncc(F)cn1)C1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1
InChIInChI=1S/C21H22ClFN4O2/c1-2-7-26(21-24-10-14(23)11-25-21)15-4-6-18-17(9-20(28)29)16-5-3-13(22)8-19(16)27(18)12-15/h3,5,8,10-11,15H,2,4,6-7,9,12H2,1H3,(H,28,29)
InChIKeySPOMEYVKAWSKFQ-UHFFFAOYSA-N
XLogP4.08
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 66570956) is 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CCCN(c1ncc(F)cn1)C1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1.
What is the InChIKey of 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is SPOMEYVKAWSKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-2-7-26(21-24-10-14(23)11-25-21)15-4-6-18-17(9-20(28)29)16-5-3-13(22)8-19(16)27(18)12-15/h3,5,8,10-11,15H,2,4,6-7,9,12H2,1H3,(H,28,29).
What are the key properties of 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 416.88 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-propylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 66570956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).